Ocimenol-cis
precursor
Showing entry for Ocimenol-cis
Identification
- PhytoHub ID
- PHUB000072
- Name
- Ocimenol-cis
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 154.253
- Monoisotopic Mass
- 154.1357652
- Chemical Formula
- C10H18O
- IUPAC Name
- (5Z)-2,6-dimethylocta-5,7-dien-2-ol
- InChI Key
- IJFKZRMIRAVXRK-CLFYSBASSA-N
- InChI Identifier
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7-
- SMILES
[H]OC(C)(C)CC\C=C(\C)C=C
- Structure
Structure for Ocimenol-cis
Calculated Properties
- Solubility (ALOGPS)
- 5.74e-01 g/l
- LogS (ALOGPS)
- -2.43
- LogP (ALOGPS)
- 3.10
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 20.23
- Refractivity
- 50.437599999999996
- Polarizability
- 19.31093761804013
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.199875898028253
- pKa (strongest acidic)
- 18.655519208897456
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Alcohols and polyols
- Direct Parent Name
- Tertiary alcohols
- Alternative Parent Names
- ["Hydrocarbon derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,0.9431370935);(41.03857442,2.340707042);(43.01783932,1.84169019);(53.03857442,2.808666227);(55.05422362,2.241966819);(57.03348852,7.416170306);(58.04131312,1.778481443);(59.04913772,27.78148302);(60.05259002,0.9725411257);(60.05696232,1.134553211);(67.05422362,2.965617936);(68.06204822,1.109290404);(69.06987282,0.9987256323);(73.06478692,1.588370113);(79.05422362,1.868179965);(80.06204822,1.888072718);(81.06987282,15.85274026);(82.07328581,1.086129929);(87.08043612,0.9297829751);(94.07769742,1.141828314);(95.08552202,4.699406714);(96.09334662,1.390156713);(97.10117122,1.473293496);(99.08043612,0.9679775773);(127.1117345,0.9682774502);(136.124645,1.244801005);(137.1324696,1.74024607);(138.1039099,1.930484885);(139.1117345,4.278845053);(153.1273837,1.285770338);(154.1352083,1.332605982) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (41.03912516,0.1665632937);(51.0234751,0.3931985999);(53.03912516,2.223388993);(55.05477522,1.650084022);(57.07042529,0.8493299967);(59.04968984,0.1368372379);(59.08607535,0.2205674817);(67.05477522,1.514112295);(69.07042529,0.903498064);(71.08607535,0.1494033266);(75.08098997,0.2433835265);(79.05477522,0.1351874375);(81.07042529,2.597263617);(83.08607535,0.5423564374);(85.10172542,0.191918424);(87.08098997,0.4733161645);(93.07042529,0.4293955738);(95.08607535,4.235867792);(97.10172542,5.187136445);(99.08098997,0.5398581746);(101.09664,0.520144606);(107.0860754,0.5918075416);(109.1017254,1.101545323);(111.1173755,1.039542921);(121.1017254,1.208852589);(125.09664,0.3252345481);(127.1122901,0.2598538336);(129.1279402,0.3480760918);(137.1330255,52.29622034);(139.1122901,0.7094374279);(155.1435902,18.81661788) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.4978302591);(41.03912516,0.947310348);(51.0234751,2.681305443);(53.03912516,4.793529);(55.05477522,2.27456447);(57.07042529,2.706373499);(59.04968984,0.3722208161);(67.05477522,7.401784448);(69.07042529,3.690659201);(71.08607535,0.5553936489);(75.08098997,0.8009613339);(79.05477522,0.5448840399);(81.07042529,12.05516298);(83.08607535,1.754661882);(85.06533991,0.5394341962);(85.10172542,0.6152649751);(87.08098997,1.669383409);(93.07042529,0.6253062514);(95.08607535,4.005024878);(97.10172542,5.686135187);(99.08098997,1.113510843);(101.09664,1.049529646);(103.1122901,0.3465097066);(107.0860754,1.078977883);(109.1017254,0.8883848892);(111.1173755,0.6309427646);(121.1017254,3.300601248);(125.09664,0.4963976895);(137.1330255,27.55749718);(139.1122901,0.7957690151);(155.1435902,8.524688879) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.6735619092);(41.03912516,2.187111093);(43.05477522,0.4447806098);(51.0234751,7.563120658);(53.03912516,17.29568291);(55.05477522,9.207167642);(57.07042529,3.929481784);(59.04968984,0.6880993414);(59.08607535,0.5531436963);(65.03912516,2.652728892);(67.05477522,9.732711082);(69.07042529,6.396242731);(71.04968984,0.4388516251);(71.08607535,1.312515571);(79.05477522,2.910303462);(81.07042529,12.6540572);(83.08607535,2.812181779);(85.06533991,0.3022938046);(85.10172542,0.4696212732);(87.08098997,0.5751109903);(87.11737548,0.1659934179);(93.07042529,0.7782030785);(95.08607535,1.415287347);(97.10172542,1.227535046);(99.08098997,0.1712360229);(107.0860754,1.174612256);(109.1017254,1.917603465);(111.1173755,1.23007063);(121.1017254,5.977536956);(137.1330255,2.809925244);(139.1122901,0.3332284862) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0097561549);(17.00273965,0.3365267346);(27.0234751,0.0078890747);(41.03912516,0.0239561688);(51.0234751,0.1077673495);(53.03912516,0.2670373239);(55.05477522,0.2791049307);(57.03403978,0.1024129356);(57.07042529,0.0087457843);(59.04968984,0.0883424612);(65.03912516,0.0241877708);(67.05477522,0.1150251836);(69.07042529,0.0424990912);(73.06533991,0.109242366);(79.05477522,0.0604462994);(83.08607535,0.0076200461);(85.06533991,0.0261015185);(87.08098997,0.0672793654);(93.07042529,0.6306645437);(95.08607535,5.358352848);(97.06533991,0.0460386165);(99.08098997,0.1115975152);(101.09664,0.0978843597);(107.0860754,0.0135601441);(109.1017254,0.0739957041);(119.0860754,0.2415528894);(125.09664,0.0448858777);(127.1122901,0.2058006809);(135.1173755,11.23356206);(137.09664,1.778887905);(153.1279402,78.4792763) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1889032699);(17.00273965,0.6460262343);(25.00782503,0.0670854134);(41.03912516,0.1064170084);(51.0234751,0.2298846874);(53.03912516,0.4155507581);(55.05477522,1.019776695);(57.03403978,0.3363088113);(57.07042529,0.0896873658);(59.04968984,0.1486993668);(65.03912516,0.1953589731);(67.05477522,0.616288017);(69.07042529,0.401182618);(73.06533991,0.8591674807);(79.05477522,0.3593110555);(85.06533991,0.1561396244);(87.08098997,0.23912021);(93.07042529,1.237564967);(95.08607535,9.665892318);(97.06533991,0.170034857);(99.08098997,0.3004326225);(101.09664,0.2383053762);(107.0860754,0.098603257);(109.1017254,0.4868234844);(119.0860754,0.4192814831);(123.08099,0.1903990408);(125.09664,0.3529246294);(127.1122901,0.6346635886);(135.1173755,26.72644993);(137.09664,2.00588019);(153.1279402,51.39783667) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,1.065972127);(51.0234751,2.99176088);(53.03912516,3.562383875);(55.05477522,5.316442938);(57.03403978,3.420393903);(59.04968984,1.386378185);(65.03912516,2.608748889);(67.05477522,5.05562614);(69.07042529,2.318837284);(71.04968984,0.7745202656);(73.06533991,7.009331432);(79.05477522,4.295462587);(81.07042529,0.7331154106);(83.04968984,1.760114303);(83.08607535,0.7939573273);(85.06533991,1.526839495);(87.08098997,0.7082712821);(93.07042529,1.925672856);(95.08607535,4.360563167);(97.06533991,0.9333535988);(99.08098997,1.323368567);(107.0860754,0.778058498);(109.1017254,2.003034631);(111.08099,0.9310027372);(119.0860754,9.443038754);(121.0653399,3.930117894);(125.09664,0.8792179225);(127.1122901,1.048439447);(135.1173755,7.696975047);(137.09664,14.39800703);(153.1279402,5.020993531) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05423,14.98);(55.05423,14.98);(67.05423,14.06);(67.05423,14.06);(69.06988,35.88);(69.06988,35.88);(71.08553,16.58);(71.08553,16.58);(81.06988,100.0);(81.06988,100.0);(81.06988,100.0);(83.04914,8.87);(83.04914,8.87);(83.08553,42.26);(85.06479,8.37);(85.06479,8.37);(87.08044,11.65);(95.08553,22.84);(99.08044,15.41);(101.09609,11.19);(121.10118,18.66);(121.10118,18.66);(121.10118,18.66);(135.11683,9.52);(137.13248,39.16);(155.14304,8.01) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (53.03858,23.29);(55.05423,99.57);(55.05423,99.57);(65.03858,15.06);(65.03858,15.06);(67.05423,34.12);(67.05423,34.12);(69.06988,37.61);(69.06988,37.61);(79.05423,97.61);(79.05423,97.61);(79.05423,97.61);(81.06988,53.7);(81.06988,53.7);(81.06988,53.7);(83.08553,35.99);(95.08553,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,47.93);(41.03858,45.86);(53.03858,36.18);(55.05423,100.0);(55.05423,100.0);(65.03858,33.79);(65.03858,33.79);(67.05423,80.13);(67.05423,80.13);(69.06988,34.73);(69.06988,34.73);(79.05423,97.99);(79.05423,97.99);(79.05423,97.99);(93.06988,24.51);(95.08553,24.12) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.05024,5.0);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (51.02402,10.51);(57.03459,68.51);(59.05024,9.86);(65.03967,7.01);(65.03967,7.01);(135.11792,26.67);(153.12849,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (51.02402,25.18);(57.03459,46.71);(65.03967,34.42);(65.03967,34.42);(67.05532,100.0);(67.05532,100.0);(79.05532,27.97);(79.05532,27.97);(85.06589,40.14);(85.06589,40.14);(93.07097,26.4);(97.06589,59.55);(99.08154,46.84);(101.09719,67.03);(133.10227,21.78);(135.08154,18.68);(135.08154,18.68);(149.09719,28.7);(151.11284,64.37) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available